3,5-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 144702
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Cc1cc(c[n+](c1)[O-])C
• Canonical SMILES: [O-][n+]1cc(C)cc(c1)C
• InChI: InChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
• InChIKey: SSTLCMOZTCLOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 3,5-dimethylpyridine-N-oxide
• Synonyms: 3,5-Dimethylpyridine N-oxide; 3,5-二甲基吡啶 N-氧化物

Database IDs

• CAS Number: 3718-65-8
• MDL Number: MFCD00126839
• PubChem SID: 24879485; 162238914
• PubChem CID: 19485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.52220356
• LogD (pH = 7.4): 0.5222585
• Log P: 0.52225924
• Molar Refractivity: 37.673 cm^3
• Polarizability: 13.416606 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 555657

Packaging
25 g in glass bottle